ソフトウェア | 名称 | バージョン | 分類 |
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MAR345 | | データ収集 | BUSTER | 2.10.0精密化 | XDS | | データ削減 | XDS | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ID 2RNS 解像度: 1.38→24.51 Å / Cor.coef. Fo:Fc: 0.9671 / Cor.coef. Fo:Fc free: 0.9635 / SU R Cruickshank DPI: 0.057 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1881 | 237 | 1.05 % | RANDOM |
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Rwork | 0.1669 | - | - | - |
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obs | 0.1671 | 22633 | 99.56 % | - |
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原子変位パラメータ | Biso mean: 24.53 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.4621 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.4621 Å2 | 0 Å2 |
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3- | - | - | 0.9242 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.183 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.38→24.51 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 905 | 0 | 10 | 152 | 1067 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.01 | 998 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.12 | 1365 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 372 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 30 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 154 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 998 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion4.39 | | | | X-RAY DIFFRACTION | t_other_torsion16.02 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 143 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 1380 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.38→1.45 Å / Total num. of bins used: 11
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2062 | 39 | 1.32 % |
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Rwork | 0.2148 | 2920 | - |
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all | 0.2147 | 2959 | - |
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obs | - | - | 99.56 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 4.0873 | 1.8597 | 1.3139 | 4.1308 | 1.1851 | 3.8101 | -0.0762 | -0.0071 | 0.1871 | 0.1023 | 0.0443 | 0.0341 | -0.32 | -0.0645 | 0.0319 | 0.0602 | 0.0847 | -0.0236 | -0.0513 | -0.0043 | -0.0292 | -15.4362 | -2.9991 | 13.9995 | 2 | 0.5339 | -0.4017 | 0.3413 | 1.0441 | -0.5071 | 1.0332 | -0.0127 | 0.0643 | 0.0145 | 0.0161 | -0.0128 | -0.0329 | 0.0148 | 0.1024 | 0.0255 | 0.005 | 0.0562 | -0.001 | -0.0232 | -0.0042 | -0.046 | -13.1406 | -8.7728 | 6.5766 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|1 - A|15 } | A1 - 15 | 2 | X-RAY DIFFRACTION | 2 | { B|23 - B|124 } | B23 - 124 | | |
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